tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H36N4O4S — CID 42831695

About tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831695) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831695
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC(=O)N1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)(C)C)C(c4cc(C)ccc4C)N23)CC1
• InChI: InChI=1S/C28H36N4O4S/c1-17-8-9-18(2)22(14-17)25-24(26(35)36-28(5,6)7)19(3)29-27-32(25)21(16-37-27)15-23(34)31-12-10-30(11-13-31)20(4)33/h8-9,14,16,25H,10-13,15H2,1-7H3
• InChIKey: WAWDBHZHNWTEBX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831695) is tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)N1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)(C)C)C(c4cc(C)ccc4C)N23)CC1.

What is the InChIKey of tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WAWDBHZHNWTEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-17-8-9-18(2)22(14-17)25-24(26(35)36-28(5,6)7)19(3)29-27-32(25)21(16-37-27)15-23(34)31-12-10-30(11-13-31)20(4)33/h8-9,14,16,25H,10-13,15H2,1-7H3.

What are the key properties of tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).